CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-41.059867
Energy at 298.15K	-41.072169
HF Energy	-41.059867
Nuclear repulsion energy	128.344310

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3025	101.58
2	A	3076	2997	10.23
3	A	3069	2991	110.89
4	A	3045	2967	0.05
5	A	2982	2906	2.95
6	A	2973	2897	7.32
7	A	1689	1646	1.73
8	A	1531	1492	13.29
9	A	1518	1479	4.29
10	A	1516	1477	0.05
11	A	1427	1390	0.13
12	A	1353	1319	0.25
13	A	1305	1272	0.19
14	A	1280	1247	0.25
15	A	1093	1065	0.83
16	A	1078	1051	1.93
17	A	1019	993	0.05
18	A	1004	978	1.52
19	A	839	818	1.80
20	A	785	765	0.62
21	A	504	491	0.35
22	A	294	287	0.00
23	A	200	195	0.00
24	A	193	188	0.06
25	A	54	53	0.01
26	B	3077	2999	124.71
27	B	3071	2993	20.50
28	B	3064	2986	3.86
29	B	3032	2955	8.16
30	B	2980	2904	99.12
31	B	2971	2896	87.81
32	B	1528	1489	4.65
33	B	1518	1479	10.25
34	B	1509	1470	2.97
35	B	1441	1405	7.14
36	B	1421	1385	3.30
37	B	1337	1303	9.41
38	B	1287	1254	0.36
39	B	1182	1152	0.52
40	B	1101	1073	8.20
41	B	1034	1007	2.72
42	B	910	886	8.03
43	B	819	798	7.33
44	B	753	734	42.29
45	B	562	548	6.24
46	B	358	349	1.22
47	B	227	221	0.04
48	B	47	46	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36079.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35159.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G

A	B	C
0.28595	0.04849	0.04622

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.680	0.859
C2	-0.005	-0.680	0.859
C3	-0.005	1.617	-0.343
C4	0.005	-1.617	-0.343
C5	-1.264	2.533	-0.369
C6	1.264	-2.533	-0.369
H7	0.003	1.184	1.830
H8	-0.003	-1.184	1.830
H9	0.056	1.053	-1.283
H10	-0.056	-1.053	-1.283
H11	0.893	2.257	-0.304
H12	-0.893	-2.257	-0.304
H13	-1.222	3.234	-1.214
H14	-2.180	1.934	-0.463
H15	-1.343	3.122	0.556
H16	1.222	-3.234	-1.214
H17	2.180	-1.934	-0.463
H18	1.343	-3.122	0.556

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3594	1.5242	2.5923	2.5596	3.6627	1.0947	2.1017	2.1740	2.7550	2.1515	3.2834	3.5110	2.8450	2.8056	4.5933	3.6487	4.0417
C2	1.3594		2.5923	1.5242	3.6627	2.5596	2.1017	1.0947	2.7550	2.1740	3.2834	2.1515	4.5933	3.6487	4.0417	3.5110	2.8450	2.8056
C3	1.5242	2.5923		3.2347	1.5576	4.3400	2.2161	3.5454	1.0976	2.8311	1.1028	3.9748	2.2037	2.2019	2.2051	5.0797	4.1716	5.0084
C4	2.5923	1.5242	3.2347		4.3400	1.5576	3.5454	2.2161	2.8311	1.0976	3.9748	1.1028	5.0797	4.1716	5.0084	2.2037	2.2019	2.2051
C5	2.5596	3.6627	1.5576	4.3400		5.6620	2.8744	4.4992	2.1837	3.8927	2.1762	4.8044	1.0989	1.0980	1.0993	6.3372	5.6419	6.2953
C6	3.6627	2.5596	4.3400	1.5576	5.6620		4.4992	2.8744	3.8927	2.1837	4.8044	2.1762	6.3372	5.6419	6.2953	1.0989	1.0980	1.0993
H7	1.0947	2.1017	2.2161	3.5454	2.8744	4.4992		2.3677	3.1159	3.8335	2.5496	4.1469	3.8694	3.2538	2.6815	5.5023	4.4411	4.6861
H8	2.1017	1.0947	3.5454	2.2161	4.4992	2.8744	2.3677		3.8335	3.1159	4.1469	2.5496	5.5023	4.4411	4.6861	3.8694	3.2538	2.6815
H9	2.1740	2.7550	1.0976	2.8311	2.1837	3.8927	3.1159	3.8335		2.1088	1.7625	3.5793	2.5295	2.5396	3.1011	4.4437	3.7560	4.7397
H10	2.7550	2.1740	2.8311	1.0976	3.8927	2.1837	3.8335	3.1159	2.1088		3.5793	1.7625	4.4437	3.7560	4.7397	2.5295	2.5396	3.1011
H11	2.1515	3.2834	1.1028	3.9748	2.1762	4.8044	2.5496	4.1469	1.7625	3.5793		4.8540	2.5018	3.0943	2.5470	5.5756	4.3871	5.4656
H12	3.2834	2.1515	3.9748	1.1028	4.8044	2.1762	4.1469	2.5496	3.5793	1.7625	4.8540		5.5756	4.3871	5.4656	2.5018	3.0943	2.5470
H13	3.5110	4.5933	2.2037	5.0797	1.0989	6.3372	3.8694	5.5023	2.5295	4.4437	2.5018	5.5756		1.7807	1.7773	6.9154	6.2337	7.0792
H14	2.8450	3.6487	2.2019	4.1716	1.0980	5.6419	3.2538	4.4411	2.5396	3.7560	3.0943	4.3871	1.7807		1.7748	6.2337	5.8293	6.2462
H15	2.8056	4.0417	2.2051	5.0084	1.0993	6.2953	2.6815	4.6861	3.1011	4.7397	2.5470	5.4656	1.7773	1.7748		7.0792	6.2462	6.7969
H16	4.5933	3.5110	5.0797	2.2037	6.3372	1.0989	5.5023	3.8694	4.4437	2.5295	5.5756	2.5018	6.9154	6.2337	7.0792		1.7807	1.7773
H17	3.6487	2.8450	4.1716	2.2019	5.6419	1.0980	4.4411	3.2538	3.7560	2.5396	4.3871	3.0943	6.2337	5.8293	6.2462	1.7807		1.7748
H18	4.0417	2.8056	5.0084	2.2051	6.2953	1.0993	4.6861	2.6815	4.7397	3.1011	5.4656	2.5470	7.0792	6.2462	6.7969	1.7773	1.7748

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.960	C1	C2	H8	117.421
C1	C3	C5	112.306	C1	C3	H9	110.984
C1	C3	H11	108.911	C2	C1	C3	127.960
C2	C1	H7	117.421	C2	C4	C6	112.306
C2	C4	H10	110.984	C2	C4	H12	108.911
C3	C1	H7	114.612	C3	C5	H13	110.925
C3	C5	H14	110.830	C3	C5	H15	111.008
C4	C2	H8	114.612	C4	C6	H16	110.925
C4	C6	H17	110.830	C4	C6	H18	111.008
C5	C3	H9	109.436	C5	C3	H11	108.556
C6	C4	H10	109.436	C6	C4	H12	108.556
H9	C3	H11	106.446	H10	C4	H12	106.446
H13	C5	H14	108.297	H13	C5	H15	107.904
H14	C5	H15	107.749	H16	C6	H17	108.297
H16	C6	H18	107.904	H17	C6	H18	107.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.052
3	C	-0.289
4	C	-0.289
5	C	-0.472
6	C	-0.472
7	H	0.113
8	H	0.113
9	H	0.132
10	H	0.132
11	H	0.134
12	H	0.134
13	H	0.145
14	H	0.147
15	H	0.143
16	H	0.145
17	H	0.147
18	H	0.143

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.264	0.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.271	0.524	0.000
y	0.524	-38.839	0.000
z	0.000	0.000	-39.578

Traceless
	x	y	z
x	-3.063	0.524	0.000
y	0.524	2.086	0.000
z	0.000	0.000	0.977

Polar
3z²-r²	1.954
x²-y²	-3.432
xy	0.524
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.712	-0.989	0.000
y	-0.989	14.089	0.000
z	0.000	0.000	9.597

<r²> (average value of r²) Å²

<r²>	216.768
(<r²>)^1/2	14.723

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B3LYP/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)